At the origin of this collaboration, partners were involved in the modelling of environmental effects on chemical and biochemical reactions. The accent of the project was to study new reactions on which it was anticipated that state of the art methodologies may be applied. It is without doubt that the results of this work constitute an important contribution to the progress of knowledge in this area of research.
Through the project realistic solvent models have been developed, as well as substantial improvements made in the study of gross systems (eg molecular solutions, enzyme substrate complexes), combining quantum chemical reactions and providing classical models which are rendered necessary by the size or complexity of biochemical systems. At the same time the study of reference reactions has allowed the resolution of important effects which govern the phenomena studied through influencing the relative roles of interaction energy between the reactive system and its environment or other effects on the explicit expression of interaction energy.
Funding SchemeCSC - Cost-sharing contracts